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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/64083
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dc.creatorPaulo Fernando Gomes Vellosopt_BR
dc.creatorJosé Rachid Mohallempt_BR
dc.date.accessioned2024-02-16T17:15:37Z-
dc.date.available2024-02-16T17:15:37Z-
dc.date.issued2019-
dc.citation.volume120pt_BR
dc.citation.issue5pt_BR
dc.citation.spage1pt_BR
dc.citation.epage10pt_BR
dc.identifier.doihttps://doi.org/10.1002/qua.26116pt_BR
dc.identifier.issn1097-461Xpt_BR
dc.identifier.urihttp://hdl.handle.net/1843/64083-
dc.description.resumoπ- and σ-holes are nonnuclear molecular regions of positive electric potential, which make non-covalent interactions with negative sites, for example, lone pairs of molecules containing nitrogen or oxygen, the so called π- and σ-hole bonds. We investigate these bonds locally using a probe programmed as a virtual molecule. Unlike the hydrogen bond, electric fields are detected having strengths that are different from the sum of the separated parts, meaning that molecular electrostatic potential surfaces analysis of the different parts are not enough to analyze the bonds. Based on an application of the Hellmann-Feynman theorem, which states that intermolecular bonds are fully described by Coulombian interactions (electrostatic plus polarization), we connect the electric field strength with the bond strength measured in experiments, so that it can be considered as a quantifier for the bonds.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE FÍSICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofThe International Journal of Quantum Chemistry-
dc.rightsAcesso Restritopt_BR
dc.subjectMolecular probept_BR
dc.subjectMolecular electric fieldspt_BR
dc.subjectSigma hole bondpt_BR
dc.subjectPi hole bondpt_BR
dc.subject.otherCampos elétricospt_BR
dc.subject.otherQuímica supramolecularpt_BR
dc.titleProbing internal electric fields of π - and σ-hole bondspt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://onlinelibrary.wiley.com/doi/full/10.1002/qua.26116pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4776-4417pt_BR
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